N-(4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase ID: 554994
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n1nn(cc1c1ccc(NC(=O)C)cc1)CCN1CCNCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H22N6O/c1-13(23)18-15-4-2-14(3-5-15)16-12-22(20-19-16)11-10-21-8-6-17-7-9-21/h2-5,12,17H,6-11H2,1H3,(H,18,23)
• InChIKey: CPTYLNNCLDDAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• Synonyms: N-{4-[1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4378095
• LogD (pH = 7.4): -1.0967642
• Log P: 0.77373224
• Molar Refractivity: 101.7201 cm^3
• Polarizability: 35.385548 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -1.88
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5